Navigation

HEAS Data Platform · Materials Science Database

YH7Pd5

Alexandria ALEX

Alex-ID: agm007351829 · Space group: Cm (#8)

Basic Information

Formula
YH7Pd5
Alex-ID
agm007351829
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
127.27
ų
Cell a
5.2952
Å
Cell b
5.3221
Å
Cell c
5.3883
Å
α angle
98.95
°
β angle
99.54
°
γ angle
118.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YH7Pd5
Y
1.00 · 7.7%
H
7.00 · 53.8%
Pd
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.3480
eV/atom
Corrected total energy
-59.6296
eV
Raw total energy
-59.6296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1600
eV
DOS at Fermi level
2.8705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_71_spg8

Decomposition

H4Pd Y(HPd)4 HPd

Computed at

2024-05-04 04:17:10.121768

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007351829).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007351829
data_agm007351829
_cell_length_a     5.29521
_cell_length_b     5.32206
_cell_length_c     5.38829
_cell_angle_alpha  98.94807
_cell_angle_beta   99.53540
_cell_angle_gamma  118.08767
_cell_volume       127.26691
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.15704 0.15558 0.41590 1.00000
  H1 H 0.96332 0.96477 0.95702 1.00000
  H2 H 0.29313 0.29211 0.88708 1.00000
  H3 H 0.37077 0.69188 0.70013 1.00000
  H4 H 0.69736 0.38394 0.70194 1.00000
  H5 H 0.71493 0.71445 0.28224 1.00000
  H6 H 0.10344 0.52999 0.23811 1.00000
  H7 H 0.53353 0.10195 0.24217 1.00000
  Pd1 Pd 0.47834 0.82309 0.42884 1.00000
  Pd2 Pd 0.94792 0.28693 0.89803 1.00000
  Pd3 Pd 0.82576 0.47754 0.42640 1.00000
  Pd4 Pd 0.28797 0.94955 0.90058 1.00000
  Pd5 Pd 0.62649 0.62823 0.92157 1.00000
Get direct link